[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbut-2-enoate

C26H42O6 — CID 57380393

IUPAC[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbut-2-enoate
SMILESCC(C)=CCC[C@](C)(O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@@H]1CC=C(C)CC1
InChIInChI=1S/C26H42O6/c1-16(2)9-8-14-26(7,20-12-10-18(5)11-13-20)32-25-23(29)24(22(28)19(6)30-25)31-21(27)15-17(3)4/h9-10,15,19-20,22-25,28-29H,8,11-14H2,1-7H3/t19-,20-,22+,23-,24+,25+,26+/m1/s1
InChIKeyHEVSYGGJPULUNF-SVCOBJLLSA-N
MW450.62 g/mol
LogP4.60
Rot. Bonds8

About [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbut-2-enoate

[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbut-2-enoate (PubChem CID 57380393) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbut-2-enoate
PubChem CID57380393
Molecular FormulaC26H42O6
Molecular Weight450.62 g/mol
Exact Mass450.30
IUPAC Name[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbut-2-enoate
SMILESCC(C)=CCC[C@](C)(O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@@H]1CC=C(C)CC1
InChIInChI=1S/C26H42O6/c1-16(2)9-8-14-26(7,20-12-10-18(5)11-13-20)32-25-23(29)24(22(28)19(6)30-25)31-21(27)15-17(3)4/h9-10,15,19-20,22-25,28-29H,8,11-14H2,1-7H3/t19-,20-,22+,23-,24+,25+,26+/m1/s1
InChIKeyHEVSYGGJPULUNF-SVCOBJLLSA-N
XLogP4.60
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbut-2-enoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbut-2-enoate (CID 57380393) is [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbut-2-enoate is CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@@H]1CC=C(C)CC1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbut-2-enoate?
The InChIKey is HEVSYGGJPULUNF-SVCOBJLLSA-N. The full InChI is InChI=1S/C26H42O6/c1-16(2)9-8-14-26(7,20-12-10-18(5)11-13-20)32-25-23(29)24(22(28)19(6)30-25)31-21(27)15-17(3)4/h9-10,15,19-20,22-25,28-29H,8,11-14H2,1-7H3/t19-,20-,22+,23-,24+,25+,26+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbut-2-enoate?
[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbut-2-enoate has a molecular weight of 450.62 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 57380393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).